ChemSpider 2D Image | TRYPTOQUIVALINE F | C22H18N4O4

TRYPTOQUIVALINE F

  • Molecular FormulaC22H18N4O4
  • Average mass402.403 Da
  • Monoisotopic mass402.132813 Da
  • ChemSpider ID158113
  • defined stereocentres - 4 of 4 defined stereocentres


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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,2'S,4R,9a'R)-2'-Methyl-4-(4-oxo-3(4H)-quinazolinyl)-1',9a'-dihydro-3H-spiro[furan-2,9'-imidazo[1,2-a]indole]-3',5(2'H,4H)-dione [ACD/IUPAC Name]
61897-89-0 [RN]
Spiro[furan-2(5H),9'-[9H]imidazo[1,2-a]indole]-3',5(2'H)-dione, 1',3,4,9'a-tetrahydro-2'-methyl-4-(4-oxo-3(4H)-quinazolinyl)-, (2S,2'S,4R,9a'R)- [ACD/Index Name]
TRYPTOQUIVALINE F
Tryptoquivaline F; Tryptoquivaline F (revised)
(2S,3'R,3aR,4S)-2-methyl-3'-(4-oxo-3-quinazolinyl)spiro[3,3a-dihydro-2H-imidazo[3,2-a]indole-4,5'-tetrahydrofuran]-1,2'-dione
(2S,3'R,3aR,4S)-2-methyl-3'-(4-oxoquinazolin-3-yl)spiro[3,3a-dihydro-2H-imidazo[3,2-a]indole-4,5'-oxolane]-1,2'-dione
(2S,3'R,3aR,4S)-2-methyl-3'-(4-oxoquinazolin-3-yl)spiro[3,3a-dihydro-2H-imidazo[3,2-a]indole-4,5'-tetrahydrofuran]-1,2'-dione
(2S,3'R,3aR,4S)-3'-(4-ketoquinazolin-3-yl)-2-methyl-spiro[3,3a-dihydro-2H-imidazo[3,2-a]indole-4,5'-tetrahydrofuran]-1,2'-quinone
(2S,4'R,9S,9aR)-2-methyl-4'-(4-oxo-3,4-dihydroquinazolin-3-yl)-1,2,3,9a-tetrahydrospiro[imidazolidino[1,2-a]indole-9,2'-oxolane]-3,5'-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SEZ763TO35 [DBID]
UNII:SEZ763TO35 [DBID]
UNII-SEZ763TO35 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 722.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 390.8±35.7 °C
Index of Refraction: 1.804
Molar Refractivity: 107.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.96
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 41.12
Polar Surface Area: 91 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 72.1±7.0 dyne/cm
Molar Volume: 249.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-015  (Modified Grain method)
    Subcooled liquid VP: 2.9E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1219
       log Kow used: -1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5539.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.694E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -12.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1203
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1540  (months      )
   Biowin4 (Primary Survey Model) :   3.7968  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3485
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0900
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.87E-010 Pa (2.9E-012 mm Hg)
  Log Koa (Koawin est  ): 11.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E+003 
       Octanol/air (Koa) model:  0.0269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.682 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.2723 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4172
      Log Koc:  3.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.314E+010  hours   (2.631E+009 days)
    Half-Life from Model Lake : 6.888E+011  hours   (2.87E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0577          1.7          1000       
   Water     52.9            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 879 hr




                    

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